Re: THERMODYNAMIC INTEGRATION ON in namd 2.7b1 compiled 24.07 when TCL forces active

From: Vlad Cojocaru (Vlad.Cojocaru_at_eml-r.villa-bosch.de)
Date: Wed Jul 29 2009 - 05:27:00 CDT

Dear NAMD users,

I think the problem is similar to the previous "Sorry, combined TI and
FEP is not implemented" bug ...
In SimParameters.C to turn on TI, only the flag "alchThermIntOn" is tested.

So the fix should be to test for bot "alchOn" and "alchThermIntOn" ...
The same I guess is true for alchFepOn ..

However, its still strange to me as "alchThermIntOn" should be TRUE only
if alchOn is TRUE ... So, there is something strange happening with
these flags ...

Best
Vlad

Vlad Cojocaru wrote:
> Dear NAMD users,
>
> I still get some strange behavior on NAMD 2.7b1. I compiled the CVS
> code on 24th of July and use it with tcl forces active. Sometimes I
> get in the namd output file 'THERMODYNAMIC INTEGRATION ON" and it
> looks as if I am trying to do some TI simulations but in reality I
> don't touch anything related to TI. I just have a tcl script which I
> source.
>
> It does not happen with all tcl forces implementations ...
>
> Has anybody seen anything like this ?
>
> Best wishes
> Vlad
>

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